2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C21H24ClF3N4O2 — CID 122268624

IUPAC2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)c1=O
InChIInChI=1S/C21H24ClF3N4O2/c1-27-17(21(23,24)25)26-29(19(27)31)16-8-12-28(13-9-16)18(30)20(10-2-3-11-20)14-4-6-15(22)7-5-14/h4-7,16H,2-3,8-13H2,1H3
InChIKeyURSMPPQXEAOLPK-UHFFFAOYSA-N
MW456.90 g/mol
LogP3.93
Rot. Bonds3

About 2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268624) has the molecular formula C21H24ClF3N4O2 and a molecular weight of 456.90 g/mol. Its IUPAC name is 2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268624
Molecular FormulaC21H24ClF3N4O2
Molecular Weight456.90 g/mol
Exact Mass456.15
IUPAC Name2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)c1=O
InChIInChI=1S/C21H24ClF3N4O2/c1-27-17(21(23,24)25)26-29(19(27)31)16-8-12-28(13-9-16)18(30)20(10-2-3-11-20)14-4-6-15(22)7-5-14/h4-7,16H,2-3,8-13H2,1H3
InChIKeyURSMPPQXEAOLPK-UHFFFAOYSA-N
XLogP3.93
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268624) is 2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)c1=O.
What is the InChIKey of 2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is URSMPPQXEAOLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O2/c1-27-17(21(23,24)25)26-29(19(27)31)16-8-12-28(13-9-16)18(30)20(10-2-3-11-20)14-4-6-15(22)7-5-14/h4-7,16H,2-3,8-13H2,1H3.
What are the key properties of 2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 456.90 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).